3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione

C13H9ClIN3S — CID 107607187

IUPAC3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2-c1ccc(I)cc1Cl
InChIInChI=1S/C13H9ClIN3S/c1-7-4-10-12(16-6-7)18(13(19)17-10)11-3-2-8(15)5-9(11)14/h2-6H,1H3,(H,17,19)
InChIKeyUGRMVKROZOIPOQ-UHFFFAOYSA-N
MW401.66 g/mol
LogP4.65
Rot. Bonds1

About 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione

3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 107607187) has the molecular formula C13H9ClIN3S and a molecular weight of 401.66 g/mol. Its IUPAC name is 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID107607187
Molecular FormulaC13H9ClIN3S
Molecular Weight401.66 g/mol
Exact Mass400.93
IUPAC Name3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCc1cnc2c(c1)[nH]c(=S)n2-c1ccc(I)cc1Cl
InChIInChI=1S/C13H9ClIN3S/c1-7-4-10-12(16-6-7)18(13(19)17-10)11-3-2-8(15)5-9(11)14/h2-6H,1H3,(H,17,19)
InChIKeyUGRMVKROZOIPOQ-UHFFFAOYSA-N
XLogP4.65
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione (CID 107607187) is 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione is Cc1cnc2c(c1)[nH]c(=S)n2-c1ccc(I)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is UGRMVKROZOIPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClIN3S/c1-7-4-10-12(16-6-7)18(13(19)17-10)11-3-2-8(15)5-9(11)14/h2-6H,1H3,(H,17,19).
What are the key properties of 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione?
3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 401.66 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-iodophenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 107607187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).